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科研机构
厦门大学 [45]
内容类型
期刊论文 [36]
学位论文 [9]
发表日期
2014 [7]
2013 [6]
2012 [6]
2011 [8]
2010 [2]
2009 [2]
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专题:厦门大学
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Mechanism, Reactivity, and Selectivity in Rh(III)-Catalyzed Phosphoryl-Directed Oxidative C-H Activation/Cyclization: A DFT Study
期刊论文
http://dx.doi.org/10.1021/jo500616g, 2014
Liu, Liu
;
Wu, Yile
;
Wang, Tao
;
Gao, Xiang
;
Zhu, Jun
;
Zhao, Yufen
;
汪涛
;
朱军
;
赵玉芬
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/07/22
MOLECULAR-ORBITAL METHODS
DENSITY-FUNCTIONAL THEORY
GAUSSIAN-TYPE BASIS
CATALYZED INTRAMOLECULAR ARYLATION
PROTON-ABSTRACTION MECHANISM
POTENTIAL BASIS-SETS
ONE-POT SYNTHESIS
BOND ACTIVATION
POLARIZATION FUNCTIONS
ROOM-TEMPERATURE
Computations Offer an Unconventional Route to Metallaphosphabenzene from a Half-Phosphametallocene
期刊论文
http://dx.doi.org/10.1021/om401188v, 2014
Huang, Chao
;
Hao, Yulei
;
Zhao, Yufen
;
Zhu, Jun
;
赵玉芬
;
朱军
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/07/22
CYCLOPENTADIENYL COMPLEXES
METALLOAROMATIC COMPLEXES
METALLABENZENE CHEMISTRY
BORABENZENE DERIVATIVES
CRYSTAL-STRUCTURE
TRANSITION-METAL
RING CURRENTS
BASIS-SETS
REACTIVITY
AROMATICITY
Experimental and Theoretical Study on Palladium-Catalyzed C-P Bond Formation via Direct Coupling of Triarylbismuths with P(O)-H Compounds
期刊论文
http://dx.doi.org/10.1021/jo402392t, 2014
Wang, Tao
;
Sang, Shuai
;
Liu, Liu
;
Qiao, Hongwei
;
Gao, Yuxing
;
Zhao, Yufen
;
王涛
;
赵玉芬
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/07/22
MOLECULAR-ORBITAL METHODS
GAUSSIAN-TYPE BASIS
MULTICOUPLING ORGANOMETALLIC NUCLEOPHILES
POTENTIAL BASIS-SETS
PHOSPHINE OXIDES
ORGANOBISMUTH COMPOUNDS
POLARIZATION FUNCTIONS
ORGANIC-SYNTHESIS
MILD CONDITIONS
H-PHOSPHONATES
Analytical derivative techniques for TDDFT excited-state properties: Theory and application
期刊论文
http://dx.doi.org/10.1007/s11426-013-5006-6, 2014
Chen DanPing
;
Liu Jie
;
Ma HuiLi
;
Zeng Qiao
;
Liang WanZhen
;
刘婕
;
梁万珍
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/07/22
DENSITY-FUNCTIONAL THEORY
TAMM-DANCOFF APPROXIMATION
POTENTIAL-ENERGY SURFACES
TIME-DEPENDENT APPROACH
COUPLED-CLUSTER METHOD
MANY-BODY METHODS
2ND DERIVATIVES
GEOMETRY OPTIMIZATIONS
QUANTUM-CHEMISTRY
LARGE MOLECULES
Frequency estimation of single tone signals with bit transition
期刊论文
http://dx.doi.org/10.1049/iet-spr.2014.0179, 2014
Peng, Ao
;
Ou, Gang
;
Shi, Mingxing
;
欧钢
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  |  
浏览/下载:4/0
  |  
提交时间:2015/07/22
Algorithms
Computational complexity
Discrete Fourier transforms
Frequency allocation
Intelligent systems
Monte Carlo methods
能量分解方法的应用研究
学位论文
2014, 2013
刘辉
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  |  
浏览/下载:4/0
  |  
提交时间:2016/01/14
能量分解
分子间相互作用
密度泛函
氢键
溶剂效应
Intermolecular Interactions
Energy Decomposition Analysis
DFT
Solvent Effects
GKS-EDA方法的应用研究
学位论文
2014, 2014
蒋振
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  |  
浏览/下载:6/0
  |  
提交时间:2016/01/12
GKS-EDA
分子间相互作用
密度泛函
铁卟啉
GKS-EDA
Intermolecular Interactions
DFT
Porphyrin-Fe2+
Theoretical study on the hydrogen abstraction reactions of CF3CHFCF3 and CF3CF2CHF2 with X atoms (X = F, Cl, and Br)
期刊论文
http://dx.doi.org/10.1016/j.jfluchem.2013.03.004, 2013
Fan, Yanhua
;
Wen, Jinmiao
;
Zhao, Yuan
;
Wang, Li
;
赵媛
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2015/07/22
TRANSITION-STATE THEORY
AB-INITIO CALCULATIONS
2-H HEPTAFLUOROPROPANE
ATMOSPHERIC CHEMISTRY
CHEMICAL-REACTIONS
REACTION RATES
ROTATION
DYNAMICS
DENSITY
ORDER
Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: Development and application on kinase inhibitors
期刊论文
http://dx.doi.org/10.1002/jcc.23303, 2013
Rao, Li
;
Zhang, Igor Ying
;
Guo, Wenping
;
Feng, Li
;
Meggers, Eric
;
Xu, Xin
;
徐昕
;
ERIC MEGGERS
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/07/22
QUANTUM MECHANICS/MOLECULAR MECHANICS
MOLECULAR-ORBITAL METHODS
EXTENDED ONIOM METHOD
2 CDK2 INHIBITORS
THERMOCHEMICAL KINETICS
DENSITY FUNCTIONALS
TRANSITION-ELEMENTS
GUANINE DERIVATIVES
ORGANIC-MOLECULES
BINDING
Acyclic Germylones: Congeners of Allenes with a Central Germanium Atom
期刊论文
http://dx.doi.org/10.1021/ja406112u, 2013
Li, Yan
;
Mondal, Kartik Chandra
;
Roesky, Herbert W.
;
Zhu, Hongping
;
Stollberg, Peter
;
Herbst-Irmer, Regine
;
Stalke, Dietmar
;
Andrada, Diego M.
;
李彦
;
朱红平
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/07/22
DIVALENT CARBON(0) COMPOUNDS
PLANAR NICKEL-COMPLEXES
THEORETICAL EVIDENCE
DIRADICAL CHARACTER
CORRELATION-ENERGY
AB-INITIO
DENSITY
SILICON(0)
CARBODICARBENES
APPROXIMATION
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